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Updated: Feb 6, 2026
![Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F55858.jpg&w=3840&q=50)
Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
Published on: December 4, 2017
Computational electrochemistry of a novel ferrocene derivative
Ali Ghiami-Shomami1, Bahram Ghalami-Choobar1, Yasuteru Shigeta2
1Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box: 19141, Rasht, Iran.
Abstract:
In this study, the structural and redox properties of a novel ferrocene derivative in dichlomethane solvent were investigated. For this aim, various exchange-correlation functionals and basis sets in gas phase with different continuum solvation models and cavities in liquid phase were applied. The results indicated that UM06/6-31++G(d,p)/SDD level of theory successfully calculated bond lengths and angles with MADs = 0.02 Å and 0.78 deg., respectively. Also, its combination with CPCM-Pauling-UHF/6-31+G(d)/SDD level of theory in liquid phase effectively computed the redox potential with 0.06 V deviation from the experimental value. Moreover, transferability of the proposed method was studied through ferrocene molecule and its new synthesized derivative.
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